MMsINC Database Search


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MMsINC code: MMs01484395

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

O(C(=O)c1c2c(cc3c1cccc3)cccc2)CC(=O)NCC(C)C

InChI:

InChI=1/C21H21NO3/c1-14(2)12-22-19(23)13-25-21(24)20-17-9-5-3-7-15(17)11-16-8-4-6-10-18(16)20/h3-11,14H,12-13H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0317 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -6.42569	SlogP: 3.922	Reactive groups: 0

Topological Properties
Globularity: 0.0426127	Sterimol/B1: 3.41108	Sterimol/B2: 3.99324	Sterimol/B3: 5.11354
Sterimol/B4: 7.00195	Sterimol/L: 17.2695

Surface and Volume Properties
Accessible surface: 622.529	Positive charged surface: 356.441	Negative charged surface: 245.786	Volume: 335.875
Hydrophobic surface: 501.887	Hydrophilic surface: 120.642

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.